>compound Ideain_Ideain
#instrument UPLC Q-Tof Premier, Waters
>formula C21H21O11
#smiles OCC(O1)C(O)C(O)C(O)C1Oc(c3)c([o+1]c(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c2
#RECORD LC-ESI-QTOF_train_data/PR100787.txt;LC-ESI-QTOF_train_data/PR100343.txt
>charge -1
>ionization [M-2H]-
>parentmass 447.09276

>collision 5-60
147.0095 135.4
211.0404 117.7
255.0308 202.9
283.0262 127.6
284.033 1224.0
285.042 348.4
447.0928 694.1

>collision 5-60
109.0303 77.49
137.0255 316.8
157.0674 92.66
185.0631 111.0
213.0573 294.0
231.0677 83.12
241.0529 132.2
287.0568 6930.0
288.063 123.6
449.1084 984.0

